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NCID-ZINC05765420

 MMsINC code: MMs02496453
Type: Ionized
Formula: C24H28NO2+
SMILES:   OC1(CC[NH+](CC1C(=O)\C=C\c1ccccc1)CC)\C=C\c1ccccc1
InChI:   InChI=1/C24H27NO2/c1-2-25-18-17-24(27,16-15-21-11-7-4-8-12-21)22(19-25)23(26)14-13-20-9-5-3-6-10-20/h3-16,22,27H,2,17-19H2,1H3/p+1/b14-13+,16-15+/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.493 g/mol  logS: -4.57459  SlogP: 2.6381  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0748667  Sterimol/B1: 2.56488  Sterimol/B2: 4.30371  Sterimol/B3: 5.41267
  Sterimol/B4: 7.73226  Sterimol/L: 15.9536 
 
 Surface and Volume Properties
  Accessible surface: 643.183  Positive charged surface: 423.308  Negative charged surface: 219.875  Volume: 387.75
  Hydrophobic surface: 556.325  Hydrophilic surface: 86.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs02496452
NCID-ZINC05765420